4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

C35H39NO6S2 — CID 163102587

IUPAC4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCNC(OC1CCCCSSCc2c(ccc3ccc(O)cc23)-c2c(ccc(O)c2OC)CCC(=O)C1)c1cccc(O)c1
InChIInChI=1S/C35H39NO6S2/c1-36-35(24-6-5-7-25(37)18-24)42-28-8-3-4-17-43-44-21-31-29(15-11-22-9-13-27(39)20-30(22)31)33-23(10-14-26(38)19-28)12-16-32(40)34(33)41-2/h5-7,9,11-13,15-16,18,20,28,35-37,39-40H,3-4,8,10,14,17,19,21H2,1-2H3
InChIKeyNEEHQXFBTHMKGK-UHFFFAOYSA-N
MW633.83 g/mol
LogP7.89
Rot. Bonds5

About 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (PubChem CID 163102587) has the molecular formula C35H39NO6S2 and a molecular weight of 633.83 g/mol. Its IUPAC name is 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

Molecular Properties

Compound Name4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
PubChem CID163102587
Molecular FormulaC35H39NO6S2
Molecular Weight633.83 g/mol
Exact Mass633.22
IUPAC Name4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCNC(OC1CCCCSSCc2c(ccc3ccc(O)cc23)-c2c(ccc(O)c2OC)CCC(=O)C1)c1cccc(O)c1
InChIInChI=1S/C35H39NO6S2/c1-36-35(24-6-5-7-25(37)18-24)42-28-8-3-4-17-43-44-21-31-29(15-11-22-9-13-27(39)20-30(22)31)33-23(10-14-26(38)19-28)12-16-32(40)34(33)41-2/h5-7,9,11-13,15-16,18,20,28,35-37,39-40H,3-4,8,10,14,17,19,21H2,1-2H3
InChIKeyNEEHQXFBTHMKGK-UHFFFAOYSA-N
XLogP7.89
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one with MolForge

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Related Compounds

(12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162879019
8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162924615
(12S)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162827174
12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162827193
4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)methoxy]-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 163063738
(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162927281
12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162982068
4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162915417
(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 163096169
8,17-dihydroxy-25-[[3-(hydroxymethyl)-4-(2-hydroxypropylamino)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 163086815
4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162929885
(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
CID 162834942

Frequently Asked Questions

What is the IUPAC name of 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The IUPAC name of 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (CID 163102587) is 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.
What is the SMILES notation for 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The canonical SMILES for 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is CNC(OC1CCCCSSCc2c(ccc3ccc(O)cc23)-c2c(ccc(O)c2OC)CCC(=O)C1)c1cccc(O)c1.
What is the InChIKey of 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The InChIKey is NEEHQXFBTHMKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6S2/c1-36-35(24-6-5-7-25(37)18-24)42-28-8-3-4-17-43-44-21-31-29(15-11-22-9-13-27(39)20-30(22)31)33-23(10-14-26(38)19-28)12-16-32(40)34(33)41-2/h5-7,9,11-13,15-16,18,20,28,35-37,39-40H,3-4,8,10,14,17,19,21H2,1-2H3.
What are the key properties of 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one has a molecular weight of 633.83 g/mol, XLogP of 7.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is sourced from PubChem (CID 163102587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).